/*
  Copyright 2011 Keith E. Laidig

   Licensed under the Apache License, Version 2.0 (the "License");
   you may not use this file except in compliance with the License.
   You may obtain a copy of the License at

       http://www.apache.org/licenses/LICENSE-2.0

   Unless required by applicable law or agreed to in writing, software
   distributed under the License is distributed on an "AS IS" BASIS,
   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
   See the License for the specific language governing permissions and
   limitations under the License.
 */
/*
 * testy.java
 * KEL
 * demo code 
 */
import java.util.*;
import java.text.*;
import java.io.*;
import org.aimj.tools.*;  // import various aimj tools
public class testy {
    public static void main(String[] args) throws ParseException, IOException, FileNotFoundException {
	// read in wfn file
		Scanner console = new Scanner(System.in);
		System.out.print("WFN: ");
		String filename = console.next();
		BufferedReader inputWFN = new BufferedReader(new FileReader(filename));
		WFN test = new WFN(inputWFN);
		System.out.println(test);
/*
    public List<AF> atomicFunction = new ArrayList<AF>();  // atomic functions
    public List<MO> molecularOrbital = new ArrayList<MO>();  // molecular orbitals

    private Double orbitalOccupation;  // orbital occupation
    private Double orbitalEnergy;  // orbital energy
    public List<Double> orbitalExponents;  // orbital exponents
*/
	Centre pos = new Centre(0.00000000E+00, -2.69913067E-22, 2.04622186E-02);
	System.out.println(test.getRho(pos));
    }
}
